CID 110017

68310-02-1

Structural Information

Molecular Formula
C13H14F15NO3S
SMILES
CCCCN(CCO)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H14F15NO3S/c1-2-3-4-29(5-6-30)33(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h30H,2-6H2,1H3
InChIKey
WIUXGCKDKOYUAL-UHFFFAOYSA-N
Compound name
N-butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)heptane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

549.0455 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.05278 183.0
[M+Na]+ 572.03472 187.9
[M-H]- 548.03822 190.1
[M+NH4]+ 567.07932 192.9
[M+K]+ 588.00866 196.1
[M+H-H2O]+ 532.04276 171.8
[M+HCOO]- 594.04370 199.7
[M+CH3COO]- 608.05935 244.5
[M+Na-2H]- 570.02017 179.7
[M]+ 549.04495 182.8
[M]- 549.04605 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe